
 BDBM65165

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.6599   -1.5592    0.0076 C   0  0  0  0  0
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    2.3705    0.0236   -0.6587 H   0  0  0  0  0
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    5.3710    0.5355   -0.3387 H   0  0  0  0  0
    4.1280    1.0378    0.8070 H   0  0  0  0  0
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    7.0802    5.3979   -0.5516 H   0  0  0  0  0
    9.3223    4.3039   -1.0639 H   0  0  0  0  0
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    9.2417    3.4832    1.8904 H   0  0  0  0  0
   11.2840    2.8088   -0.2792 H   0  0  0  0  0
   11.4095    2.5215    1.4632 H   0  0  0  0  0
    9.0415    6.0445    1.4368 H   0  0  0  0  0
    9.2775    6.5708   -0.2365 H   0  0  0  0  0
   11.1796    7.9147    0.7545 H   0  0  0  0  0
   13.5972    7.9364    1.1449 H   0  0  0  0  0
   13.6314    3.6256    1.1237 H   0  0  0  0  0
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   18.5594    6.4162   -0.9585 H   0  0  0  0  0
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M  END

>  <Chemical Name>
BDBM65165

>  <PubChem CID>
131953653

>  <Formula>
C22H36NO4PS

>  <Molecular Weight>
441.567000

>  <IUPAC Name>
[(1R,3S)-1-amino-3-[(6R)-6-(pentylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCSCC1CCC2=C(C1)C=CC(=C2)C3CCC(C3)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCSC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C22H36NO4PS/c1-2-3-4-11-29-15-17-5-6-19-13-20(8-7-18(19)12-17)21-9-10-22(23,14-21)16-27-28(24,25)26/h7-8,13,17,21H,2-6,9-12,14-16,23H2,1H3,(H2,24,25,26)/t17-,21+,22-/m1/s1

>  <InChI Key>
ABATVTGAIOTFKP-VOQZNFBZSA-N

